[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl][(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]amine

• ChemBase编号: 757685
• 分子式: C19H25FN4
• 平均质量: 328.4270032
• 单一同位素质量: 328.20632504
• SMILES: n1(nc(cc1C)C)CC(NCc1c2[nH]c(c(c2cc(c1)F)C)C)C
• Canonical SMILES: Fc1cc(CNC(Cn2nc(cc2C)C)C)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C19H25FN4/c1-11-6-13(3)24(23-11)10-12(2)21-9-16-7-17(20)8-18-14(4)15(5)22-19(16)18/h6-8,12,21-22H,9-10H2,1-5H3
• InChIKey: WGCBFGZCFPKYLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl][(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]amine
• IUPAC传统名: [1-(3,5-dimethylpyrazol-1-yl)propan-2-yl][(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]amine
• 别名: 1-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-2-propanamine

理论计算性质

JChem

• Acid pKa: 17.315475
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.41313237
• LogD (pH = 7.4): 1.8702949
• Log P: 3.4631288
• 摩尔折射率: 107.9522 cm^3
• 极化性: 37.44643 Å^3
• 极化表面积: 45.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.95
• LOG S: -4.24
• 极化表面积: 45.64 Å^2
• 可自由旋转的化学键: 5